CID 76957150

Coprogen

Structural Information

Molecular Formula
C35H53N6O13
SMILES
C/C(=C\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\C)/CCO)[O-])NC(=O)C)[O-])[O-])/CCO
InChI
InChI=1S/C35H53N6O13/c1-23(11-17-42)20-30(45)39(51)14-5-8-27-33(48)38-28(34(49)37-27)9-6-15-40(52)32(47)22-25(3)13-19-54-35(50)29(36-26(4)44)10-7-16-41(53)31(46)21-24(2)12-18-43/h20-22,27-29,42-43H,5-19H2,1-4H3,(H,36,44)(H,37,49)(H,38,48)/q-3/b23-20+,24-21+,25-22+/t27-,28-,29-/m0/s1
InChIKey
RZRCLBALGCDKCQ-FCRFISLRSA-N
Compound name
[(E)-5-[3-[(2S,5S)-5-[3-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]propyl]-3,6-dioxopiperazin-2-yl]propyl-oxidoamino]-3-methyl-5-oxopent-3-enyl] (2S)-2-acetamido-5-[[(E)-5-hydroxy-3-methylpent-2-enoyl]-oxidoamino]pentanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

37
References

0
Patents

765.36707 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.37435 251.7
[M+Na]+ 788.35629 259.9
[M-H]- 764.35979 263.5
[M+NH4]+ 783.40089 268.3
[M+K]+ 804.33023 269.9
[M+H-H2O]+ 748.36433 242.5
[M+HCOO]- 810.36527 230.1
[M+CH3COO]- 824.38092 285.9
[M+Na-2H]- 786.34174 287.3
[M]+ 765.36652 242.0
[M]- 765.36762 242.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.